[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate

C42H34ClN3O13S — CID 134170107

About [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate

[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate (PubChem CID 134170107) has the molecular formula C42H34ClN3O13S and a molecular weight of 856.26 g/mol. Its IUPAC name is [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate.

Molecular Properties

• Compound Name: [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate
• PubChem CID: 134170107
• Molecular Formula: C42H34ClN3O13S
• Molecular Weight: 856.26 g/mol
• Exact Mass: 855.15
• IUPAC Name: [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate
• SMILES: C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(C(=O)Oc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4ccc(Cl)cc4s3)c2)cc1
• InChI: InChI=1S/C42H34ClN3O13S/c1-4-37(47)56-23-53-30-11-8-27(9-12-30)40(50)52-18-17-26-7-14-32(28(19-26)22-44-46-42-45-33-15-10-29(43)20-36(33)60-42)41(51)59-31-13-16-34(54-24-57-38(48)5-2)35(21-31)55-25-58-39(49)6-3/h4-16,19-22H,1-3,17-18,23-25H2,(H,45,46)/b44-22+
• InChIKey: UGUWRINTZDFSPZ-QWJCYBNYSA-N
• XLogP: 7.21
• TPSA: 196.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate?

The IUPAC name of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate (CID 134170107) is [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate.

What is the SMILES notation for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate?

The canonical SMILES for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate is C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(C(=O)Oc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4ccc(Cl)cc4s3)c2)cc1.

What is the InChIKey of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate?

The InChIKey is UGUWRINTZDFSPZ-QWJCYBNYSA-N. The full InChI is InChI=1S/C42H34ClN3O13S/c1-4-37(47)56-23-53-30-11-8-27(9-12-30)40(50)52-18-17-26-7-14-32(28(19-26)22-44-46-42-45-33-15-10-29(43)20-36(33)60-42)41(51)59-31-13-16-34(54-24-57-38(48)5-2)35(21-31)55-25-58-39(49)6-3/h4-16,19-22H,1-3,17-18,23-25H2,(H,45,46)/b44-22+.

What are the key properties of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate?

[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate has a molecular weight of 856.26 g/mol, XLogP of 7.21, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate is sourced from PubChem (CID 134170107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).